14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C46H28N4S — CID 129123406

About 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123406) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123406
• Molecular Formula: C46H28N4S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.20
• IUPAC Name: 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc2)cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)c1
• InChI: InChI=1S/C46H28N4S/c1-3-10-40-38(9-1)44-39(17-16-37-36-8-2-4-11-43(36)51-46(37)44)45(50-40)32-14-12-29(13-15-32)33-6-5-7-34(26-33)35-27-41(30-18-22-47-23-19-30)49-42(28-35)31-20-24-48-25-21-31/h1-28H
• InChIKey: UQWMQNKJLQXPII-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123406) is 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc2)cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)c1.

What is the InChIKey of 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is UQWMQNKJLQXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-10-40-38(9-1)44-39(17-16-37-36-8-2-4-11-43(36)51-46(37)44)45(50-40)32-14-12-29(13-15-32)33-6-5-7-34(26-33)35-27-41(30-18-22-47-23-19-30)49-42(28-35)31-20-24-48-25-21-31/h1-28H.

What are the key properties of 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 668.83 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).